ethyl 1-(benzenesulfonyl)-6-chloroindole-3-carboxylate

C17H14ClNO4S — CID 506834

IUPACethyl 1-(benzenesulfonyl)-6-chloroindole-3-carboxylate
SMILESCCOC(=O)c1cn(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc12
InChIInChI=1S/C17H14ClNO4S/c1-2-23-17(20)15-11-19(16-10-12(18)8-9-14(15)16)24(21,22)13-6-4-3-5-7-13/h3-11H,2H2,1H3
InChIKeyYEYCNYWHDPWSBX-UHFFFAOYSA-N
MW363.82 g/mol
LogP3.71
Rot. Bonds4

About ethyl 1-(benzenesulfonyl)-6-chloroindole-3-carboxylate

ethyl 1-(benzenesulfonyl)-6-chloroindole-3-carboxylate (PubChem CID 506834) has the molecular formula C17H14ClNO4S and a molecular weight of 363.82 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-6-chloroindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-6-chloroindole-3-carboxylate
PubChem CID506834
Molecular FormulaC17H14ClNO4S
Molecular Weight363.82 g/mol
Exact Mass363.03
IUPAC Nameethyl 1-(benzenesulfonyl)-6-chloroindole-3-carboxylate
SMILESCCOC(=O)c1cn(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc12
InChIInChI=1S/C17H14ClNO4S/c1-2-23-17(20)15-11-19(16-10-12(18)8-9-14(15)16)24(21,22)13-6-4-3-5-7-13/h3-11H,2H2,1H3
InChIKeyYEYCNYWHDPWSBX-UHFFFAOYSA-N
XLogP3.71
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-(benzenesulfonyl)-6-chloroindole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-6-chloroindole-3-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-6-chloroindole-3-carboxylate (CID 506834) is ethyl 1-(benzenesulfonyl)-6-chloroindole-3-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-6-chloroindole-3-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-6-chloroindole-3-carboxylate is CCOC(=O)c1cn(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc12.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-6-chloroindole-3-carboxylate?
The InChIKey is YEYCNYWHDPWSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4S/c1-2-23-17(20)15-11-19(16-10-12(18)8-9-14(15)16)24(21,22)13-6-4-3-5-7-13/h3-11H,2H2,1H3.
What are the key properties of ethyl 1-(benzenesulfonyl)-6-chloroindole-3-carboxylate?
ethyl 1-(benzenesulfonyl)-6-chloroindole-3-carboxylate has a molecular weight of 363.82 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-6-chloroindole-3-carboxylate is sourced from PubChem (CID 506834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).